Ce-Promoted Bond Activation of Ethylene Probed by Mass-Analyzed Threshold Ionization Spectroscopy Department of Chemistry University of Kentucky, Lexington,

Slides:

Advertisements

Similar presentations

FOURIER TRANSFORM EMISSION SPECTROSCOPY AND AB INITIO CALCULATIONS ON WO R. S. Ram, Department of Chemistry, University of Arizona J. Liévin, Université.

Advertisements

Spectroscopy of CuN in the Near Infrared by Intracavity Laser Absorption Spectroscopy Leah C. O'Brien and Kaitlin A. Womack, Department of Chemistry, Southern.

IR-UV PHOTOIONIZATION AND DEPLETION SPECTROSCOPY OF Al- AND Cu-ETHYLENEDIAMINE COMPLEXES Yuxiu Lei, Jung Sup Lee, and Dong-Sheng Yang Department of Chemistry,

1 OBSERVATION OF TWO  =0 + EXCITED ELECTRONIC STATES IN JET-COOLED LaH Suresh Yarlagadda Ph.D Student Homi Bhabha National Institute Bhabha Atomic Research.

The Spectroscopy of UF and UF + Joshua Bartlett, Ivan Antonov, Dr. Michael Heaven Emory University, Department of Chemistry 1515 Dickey Drive, Atlanta.

Sergiy Krasnokutski, Changhua Zhang and Dong-Sheng Yang University of Kentucky, Lexington, KY 40506, USA $ National Science Foundation $

D.L. KOKKIN, N.J. REILLY, J.A. JOESTER, M. NAKAJIMA, K. NAUTA, S.H. KABLE and T.W. SCHMIDT Direct Observation of the c State of C 2 School of Chemistry,

2 AB AB + + e AB* AB +* + e n h or n 1 h 1 + n 2 h 2 + : -absorption 1h  n h  -ionization Energy.

Electronic transitions of ScP N. Wang, Y. W. Ng, K. F. Ng, and A. S.-C. Cheung Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong.

La-Mediated Bond Activation, Coupling, and Cyclization of 1,3-butadiene Probed by Mass-Analyzed Threshold Ionization Spectroscopy Department of Chemistry.

C-O and O-H Bond Activation of Methanol by Lanthanum Atom Ruchira Silva, Dilrukshi Hewage and Dong-Sheng Yang Department of Chemistry University of Kentucky.

DENNIS J. CLOUTHIER, ROBERT GRIMMINGER, and BING JIN, Department of Chemistry, University.

Einstein A coefficients for vibrational-rotational transitions of NO

PULSED-FIELD IONIZATION ELECTRON SPECTROSCOPY OF Al-URACIL COMPLEX Sergiy Krasnokutski and Dong-Sheng Yang University of Kentucky, Lexington, KY 40506,

Anion Photoelectron Spectroscopic Studies of NbC 4 H 4 ‾, NbC 6 H 6 ‾ and NbC 6 H 4 ‾ Products of Flow Tube Reactions of Niobium with Butadiene Melissa.

The Negative Ion Photoelectron Spectra of MoV and CrV Presentedby Beau Barker.

Laboratory of Molecular Spectroscopy & Nano Materials, Pusan National University, Republic of Korea Spectroscopic Identification of New Aromatic Molecular.

Laser Excitation and Fourier Transform Emission Spectroscopy of ScS R. S. Ram Department of Chemistry, University of Arizona, Tucson, AZ J. Gengler,

Ultraviolet Photodissociation Dynamics of the 3-Cyclohexenyl Radical Michael Lucas, Yanlin Liu, Jasmine Minor, Raquel Bryant, Jingsong Zhang Department.

Vibrational and Geometric Structures of La 3 C 2 O and La 3 C 2 O + from MATI Spectra and ab initio Calculations Mourad ROUDJANE, Lu WU, and Dong-Sheng.

Electronic spectroscopy of Li(NH 3 ) 4 Nitika Bhalla, Luigi Varriale, Nicola Tonge and Andrew Ellis Department of Chemistry University of Leicester UK.

Detection of the H 2 PS free radical by laser spectroscopy Robert Grimminger *, Dennis J. Clouthier *, and Riccardo Tarroni † * Department of Chemistry,

High-resolution threshold photoionization and photoelectron spectroscopy of propene and 2-butyne Julie M. Michaud, Konstantina Vasilatou and Frédéric Merkt.

Pulsed Field Ionization-Zero Electron Kinetic Energy (PFI-ZEKE) Spectroscopy of Sc-C 6 H 5 X(X=F,CH 3,OH) Complexes Changhua Zhang, Serge A. Krasnokutskia.

Electronic Transition of Ruthenium Monoxide Na Wang, Y. W. Ng and A. S.-C. Cheung Department of Chemistry The University of Hong Kong.

Electronic Spectroscopy of Palladium Dimer (Pd 2 ) 68th OSU International Symposium on Molecular Spectroscopy Yue Qian, Y. W. Ng and A. S-C. Cheung Department.

Fang Wang & Timothy C. Steimle Dept. Chem. & BioChem., Arizona State University, Tempe, AZ,USA The 65 th International Symposium on Molecular Spectroscopy,

Desorption mechanism of hydrogen isotope from metal oxides Contents 1.Background 2.Experimental system and Mechanism 3.Results and discussion 4.Conclusions.

Electronic Transitions of Palladium Monoboride and Platinum Monoboride Y.W. Ng, H.F. Pang, Y. S. Wong, Yue Qian, and A. S-C. Cheung Department of Chemistry.

Ionization Energy Measurements and Spectroscopy of HfO and HfO+

Laboratory of Molecular Spectroscopy, Pusan National University, Pusan, Republic of Korea Spectroscopic identification of isomeric trimethylbenzyl radicals.

Molecular Triplet States: Excitation, Detection, and Dynamics Wilton L. Virgo Kyle L. Bittinger Robert W. Field Collisional Excitation Transfer in the.

Copyright © Professor Sang Kuk Lee, Department of Chemistry, Pusan National University. All rights reserved. 1 The 67 th International Symposium on Molecular.

IR spectra of Methanol Clusters (CH3OH)n Studied by IR Depletion and VUV Ionization Technique with TOF Mass Spectrometer Department of Applied Chemistry.

Antonio D. Brathwaite University of the Virgin Islands, St Thomas, USVI.

Study of the CH 2 I + O 2 Reaction with a Step-scan Fourier-transform Infrared Absorption Spectrometer: Spectra of the Criegee Intermediate CH 2 OO and.

Structure and excited-state dynamics of the S1 B3u‐S0 Ag states of pyrene through high-resolution laser spectroscopy Yasuyuki Kowaka We study the vibrational,rotational.

HOW DOES SCANDIUM ATOM BIND TO 1-PHENYL NAPHTHALENE? BRADFORD R. SOHNLEIN, JASON F. FULLER, AND DONG-SHENG YANG University of Kentucky Lexington, KY

PFI-ZEKE Spectroscopy of Aluminum-Imidazole and -Pyrimidine Complexes JUNG SUP LEE, XU WANG, SERGIY KRASNOKUTSKI, and DONG-SHENG YANG University of Kentucky.

Triplet-Singlet Mixing in Si 3 : the 1 A A 2 Transition Ruohan Zhang and Timothy C. Steimle International Symposium on Molecular Spectroscopy 68.

The ethyl radical in superfluid helium nanodroplets: Rovibrational spectroscopy and ab initio calculations 1 Department of Chemistry, University of Georgia.

Mohammed Gharaibeh, Fumie X. Sunahori, and Dennis J. Clouthier Department of Chemistry, University of Kentucky Riccardo Tarroni Dipartimento di Chimica.

Development of a cavity ringdown spectrometer for measuring electronic states of Be clusters JACOB STEWART, MICHAEL SULLIVAN, MICHAEL HEAVEN DEPARTMENT.

Optical Stark Spectroscopy and Hyperfine study of Gold Chrolride (AuCl) Ruohan Zhang and Timothy C. Steimle International Symposium on Molecular Spectroscopy.

Gas Phase Infrared Spectroscopy of Protonated Species Department of Chemistry University of Georgia Athens Georgia,

PULSED-FIELD IONIZATION ELECTRON SPECTROSCOPY OF LANTHANIDE (Gd, Lu) BENZENE COMPLEXES M. ROUDJANE, S. KUMARI and D.-S. YANG University of Kentucky Lexington,

Laser Spectroscopy of the C 1 Σ + – X 1 Σ + Transition of ScI ZHENWU LIAO, MEI YANG, MAN-CHOR CHAN Department of Chemistry, The Chinese University of Hong.

The 70 th International Symposium on Molecular Spectroscopy, TH07, June 23, The 70 th Meeting of International Symposium on Molecular Spectroscopy,

Laser spectroscopy of a halocarbocation: CH 2 I + Chong Tao, Calvin Mukarakate, and Scott A. Reid Department of Chemistry, Marquette University 61 st International.

The 69 th International Symposium on Molecular Spectroscopy, June 2014 U. Illinois Champagne-Urbanna, Timothy C. Steimle, Hailing Wang a and Ruohan Zhang.

High Resolution Electronic Spectroscopy of 9-Fluorenemethanol (9FM) in the Gas Phase Diane M. Mitchell, James A.J. Fitzpatrick and David W. Pratt Department.

OPTICAL-OPTICAL DOUBLE RESONANCE SPECTROSCOPY OF SrOH: THE 2 Π(000) – 2 Π(000) AND THE 2 Σ + (000) – 2 Π 1/2 (000) TRANSITIONS J.-G. WANG, P. M. SHERIDAN,

Tridentate Binding Structure of Cu-(2,2:6,2  -Terpyridine) XU WANG and DONG-SHENG YANG Department of Chemistry, University of Kentucky, Lexington, KY,

Spectroscopy of the Low- Energy States of BaO + Joshua H. Bartlett, Robert A. VanGundy, Michael C. Heaven 70 th International Symposium on Molecular Spectroscopy.

LASER-INDUCED FLUORESCENCE STUDIES OF THE JET-COOLED CARBON DIOXIDE AND NITROUS OXIDE CATIONS June Mohammed A. Gharaibeh and Dennis J. Clouthier.

Laser spectroscopic study of CaH in the B 2 Σ + and D 2 Σ + state Kyohei Watanabe, Kanako Uchida, Kaori Kobayashi, Fusakazu Matsushima, Yoshiki Moriwaki.

Mass-Analyzed Threshold Ionization of Lu 2 Lu Wu, Mourad Roudjane, Dong-Sheng Yang Department of Chemistry University of Kentucky Lexington, KY, 40504,USA.

An Ongoing Study of Electronic Communication in Covalently v. Non-Covalently Bound Polyfluorene Systems 2015 International Symposium of Molecular Spectroscopy.

& DETECTION AND CHARACTERIZATION OF THE STANNYLENE (SnH2) FREE RADICAL.

LASER SPECTROSCOPY AND DYNAMICS OF THE JET-COOLED AsH2 FREE RADICAL

Mass-Analyzed Threshold Ionization Spectroscopy

Timothy C. Steimle , T. Maa, S. Muscarella, and Damian Kokkin

Metastable States Arising from the Ablation of Solid Copper

Department of Chemistry University of Kentucky

Bob Grimminger and Dennis Clouthier

Laser spectroscopy and ab initio calculations on TaF

INFRARED SPECTRA OF ANIONIC COBALT-CARBON DIOXIDE CLUSTERS

Threshold Ionization and Spin-Orbit Coupling of CeO

C-H Bond Activation of Butenes

Department of Chemistry University of Kentucky

Presentation transcript:

Ce-Promoted Bond Activation of Ethylene Probed by Mass-Analyzed Threshold Ionization Spectroscopy Department of Chemistry University of Kentucky, Lexington, KY YUCHEN ZHANG, SUDESH KUMARI, WENJIN CAO, DONG-SHENG YANG 1

Previous Studies on Metal + Ethylene Reactions Crossed-molecular beam study Flow reactor-photoionization mass spectrometry No spectral information Willis, P. A.; Stauffer, H. U.; Hinrichs, R. Z.; Davis, H. F. J. Phys. Chem. A 1999, 103, Porembski, M.; Weisshaar, J. C. J. Phys. Chem. A 2001, 105,

La + Ethylene Reaction TOF-MS of La + Ethylene LaC 2 H 2 LaO La LaC 4 H 6 3

Ce versus. La [Xe] 4f 1 5d 1 6s 2 58 Ce [Xe] 5d 1 6s 2 57 La Ground state 4

Experiment Setup Extraction Cans TOF Tube MCP Detector Source Chamber Metal Rod Nozzle Ablation Laser Carrier Gas & Gaseous Hydrocarbon Spectroscopy Chamber Liquid Hydrocarbon 5

TOF-MS of Ce + Ethylene CeO CeC 2 H 2 CeC 4 H 6 6 Ce

MATI of CeC 2 H 2 Hot band?

MATI Spectrum of CeC 2 H 2 8 Wavenumber (cm -1 )

Comparison of CeC 2 H 2 and LaC 2 H 2 Wavenumber (cm -1 ) Ce(C 2 H 2 ) LaC 2 H 2 Wavenumber (cm -1 ) CeC 2 H 2 9

Spectral Analysis 3A23A2 3B13B1 2A22A2 2A12A1 2B12B1 0 cm cm cm cm cm -1 2 A 2 ← 3 A cm -1 2 A 1 ← 3 A cm -1 2 B 1 ← 3 B cm B3LYP/(SDD, g(d,p))

ν4ν4 ν3ν3 Experimental and Simulated Spectra 2.27 Å CeC 2 H 2 Wavenumber (cm -1 ) (ν4)(ν4) Intensity not matching. Why? /534(ν 4 ) 795/826(ν 3 ) 525/532(ν 4 ) (ν3)(ν3) 2 A 2 3 A 2 2 A 1 3 A / / /828(ν 3 )

[Xe] 4f 1 5d 1 6s 2 [Xe] 5d 1 6s 2 M Ce La M-C 2 H 2 [Xe] 4f 1 6s 1 [Xe] 6s 1 [Xe] 4f 1 6s 0 [Xe] 6s 0 (M-C 2 H 2 ) + Electron configurations on metal atom 12

Spin-Orbit Effect on CeC 2 H 2 Electron configuration [Xe] 4f 1 6s 1 Orbital function/ 3A23A2 CeC 2 H 2 (CeC 2 H 2 ) + [Xe] 4f 1 2A22A2 Spin function/ (C 2v ) * From Herzberg’s Molecular Spectra and Molecular Structures A 2 + B 1 + B 2 3 A B B 1 13

3X3X 3A3A 2 E 1/2 E 3B3B Spin-Orbit Effect on CeC 2 H 2 14 Complete Active Space SCF (CASSCF) Complete Active Space Second Order Perturbation Theory (CASPT2)

Conclusions * Similar structure and MATI spectra to LaC 2 H 2, but with one more transition * Ab initio calculations (CASSCF or CASPT2) involving spin- orbit effect 15 +